346 lines
13 KiB
Plaintext
346 lines
13 KiB
Plaintext
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Date: 28/10/2020 11:08:52
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : imidazole
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Task server running : tcp://172.28.0.238:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.059150 s ] [ CPU TIME: 0.037130 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082756 s ] [ CPU TIME: 0.038228 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097852 s ] [ CPU TIME: 0.039136 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.101523 s ] [ CPU TIME: 0.040414 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.102132 s ] [ CPU TIME: 0.040847 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010788 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.146327 s ] [ CPU TIME: 1.281475 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.172181 s ] [ CPU TIME: 2.696152 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.175954 s ] [ CPU TIME: 2.916949 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.179332 s ] [ CPU TIME: 3.123654 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011246 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.183813 s ] [ CPU TIME: 3.409153 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011246 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.193645 s ] [ CPU TIME: 4.046619 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011269 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.197468 s ] [ CPU TIME: 4.293948 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011284 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.200891 s ] [ CPU TIME: 4.515547 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.203618 s ] [ CPU TIME: 4.692507 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.220470 1.090138 0.000000
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C 6.000000 -0.807622 -0.859083 0.000000
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C 6.000000 0.551194 -1.021351 0.000000
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N 7.000000 -1.007266 0.502268 0.000000
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N 7.000000 1.186497 0.201529 0.000000
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H 1.000000 0.346620 2.157711 0.000000
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H 1.000000 -1.891812 0.974232 0.000000
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H 1.000000 -1.621208 -1.558740 0.000000
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H 1.000000 1.104255 -1.942086 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.207823 s ] [ CPU TIME: 4.974093 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.214460 s ] [ CPU TIME: 5.412670 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.216110 s ] [ CPU TIME: 5.524320 s ] <<<<< ..
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* mo_num 90
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.287195 s ] [ CPU TIME: 10.326712 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.287983 s ] [ CPU TIME: 10.380054 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.288749 s ] [ CPU TIME: 10.432164 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.300410 s ] [ CPU TIME: 11.222652 s ] <<<<< ..
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AO map initialized : 10399080
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015297 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.303095 s ] [ CPU TIME: 11.404489 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015297 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.304018 s ] [ CPU TIME: 11.467187 s ] <<<<< ..
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Providing the AO integrals
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Sorting the map
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AO integrals provided:
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Size of AO map : 67.8052654266357 MB
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Number of AO integrals : 5515596
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cpu time : 250.300397000000 s
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wall time : 3.94872379302979 s ( x 63.3876690595138 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.115082 GB ] [ VIRT MEM : 5.244865 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.292505 s ] [ CPU TIME: 264.543528 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.117779 GB ] [ VIRT MEM : 5.359585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.297774 s ] [ CPU TIME: 264.908371 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.117779 GB ] [ VIRT MEM : 5.359585 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.298273 s ] [ CPU TIME: 264.944165 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.125767 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.406118 s ] [ CPU TIME: 272.135807 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.125767 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.406460 s ] [ CPU TIME: 272.160499 s ] <<<<< ..
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* Nuclear repulsion energy 163.5043497210638
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.127621 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.445530 s ] [ CPU TIME: 274.926974 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.127632 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.448035 s ] [ CPU TIME: 275.104168 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.449603 s ] [ CPU TIME: 275.215043 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.450375 s ] [ CPU TIME: 275.269004 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.451102 s ] [ CPU TIME: 275.319806 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.361797 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.451497 s ] [ CPU TIME: 275.347620 s ] <<<<< ..
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Energy of the guess = -214.066550607744
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==== ================ ================ ================ ================
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N Energy Energy diff DIIS error Level shift
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==== ================ ================ ================ ================
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1 -224.1831594583 -10.1166088505 0.3186189952 0.0000000000 1
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2 -224.6926751164 -0.5095156582 0.1816726888 0.0000000000 2
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3 -224.8297482840 -0.1370731676 0.0245593291 0.0000000000 3
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4 -224.8345732374 -0.0048249534 0.0093354763 0.0000000000 4
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5 -224.8351489910 -0.0005757537 0.0056265898 0.0000000000 5
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6 -224.8353072906 -0.0001582995 0.0025781603 0.0000000000 6
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7 -224.8353481578 -0.0000408672 0.0009814212 0.0000000000 7
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8 -224.8353555268 -0.0000073690 0.0003121344 0.0000000000 8
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9 -224.8353560994 -0.0000005726 0.0003161278 0.0000000000 9
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10 -224.8353561192 -0.0000000198 0.0003749936 0.0000000000 10
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11 -224.8353566313 -0.0000005121 0.0003741129 0.5000000000 0
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12 -224.8353566756 -0.0000000443 0.0000701403 0.2500000000 1
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13 -224.8353566955 -0.0000000198 0.0000539163 0.1250000000 0
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14 -224.8353567059 -0.0000000104 0.0000364502 0.0625000000 1
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15 -224.8353567111 -0.0000000052 0.0000226403 0.0312500000 0
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16 -224.8353567134 -0.0000000023 0.0000132689 0.0156250000 1
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17 -224.8353567148 -0.0000000014 0.0000016197 0.0078125000 2
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18 -224.8353567148 -0.0000000000 0.0000004129 0.0039062500 3
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.130669 GB ] [ VIRT MEM : 5.361797 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.946143 s ] [ CPU TIME: 443.104703 s ] <<<<< ..
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MOs are now **Canonical**
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Eigenvalues
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-----------
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======== ================
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1 -15.6218096591
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2 -15.5413841544
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3 -11.2956911875
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4 -11.2616042887
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5 -11.2416877121
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6 -1.3387985275
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7 -1.1631384202
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8 -1.0050567007
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9 -0.8252417406
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10 -0.7960701326
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11 -0.7553131414
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12 -0.6044511928
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13 -0.5984608858
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14 -0.5935801293
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15 -0.5651932229
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16 -0.4306514226
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17 -0.3930533257
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18 -0.3166815424
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19 0.1723745930
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20 0.1837592604
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21 0.2224237020
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22 0.2287636106
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23 0.2366888005
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24 0.2455990133
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25 0.3739213882
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26 0.3935779417
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27 0.4476710018
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28 0.4626310817
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29 0.5948660714
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30 0.6245036543
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31 0.6771922988
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32 0.6815812035
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33 0.7161793594
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34 0.7273528781
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35 0.7676243433
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36 0.7925098661
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37 0.8182374320
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38 0.8323356407
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39 0.9090677898
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40 0.9349015980
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41 0.9561172830
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42 1.0044111309
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43 1.0433693399
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44 1.0781228359
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45 1.0990846469
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46 1.1058249974
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47 1.1470092827
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48 1.1679633528
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49 1.1907460699
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50 1.2908929299
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51 1.3211206511
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52 1.3255136551
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53 1.3615969580
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54 1.4125882740
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55 1.4550731498
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56 1.4755693802
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57 1.5611993195
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58 1.6863999134
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59 1.7439493819
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60 1.7821958486
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61 1.8059380625
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62 1.8224969620
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63 1.8711358685
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64 1.9104529563
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65 1.9543592530
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66 1.9596592847
|
||
|
|
67 2.0578038908
|
||
|
|
68 2.0762927358
|
||
|
|
69 2.1014408880
|
||
|
|
70 2.1415577851
|
||
|
|
71 2.1748603472
|
||
|
|
72 2.2120503877
|
||
|
|
73 2.2584985414
|
||
|
|
74 2.4085321565
|
||
|
|
75 2.4154683174
|
||
|
|
76 2.4753417316
|
||
|
|
77 2.5809321730
|
||
|
|
78 2.6087989264
|
||
|
|
79 2.6571173418
|
||
|
|
80 2.7503060389
|
||
|
|
81 2.7754123322
|
||
|
|
82 2.7824040762
|
||
|
|
83 2.8612642393
|
||
|
|
84 2.9267739386
|
||
|
|
85 3.0350457549
|
||
|
|
86 3.0568215335
|
||
|
|
87 3.1332785813
|
||
|
|
88 3.2077484591
|
||
|
|
89 3.5289870121
|
||
|
|
90 3.7995277541
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.130928 GB ] [ VIRT MEM : 5.500519 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6.952051 s ] [ CPU TIME: 443.515256 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -224.8353567148030
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.130993 GB ] [ VIRT MEM : 5.500519 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7.200843 s ] [ CPU TIME: 458.967823 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:10
|
||
|
|
|